GENERAL INFO

Title: 000090579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.411303427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4100 2.5658 0.0106 2.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1201 -50.7149 -60.1911 1.2246 0.0296 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -495.411302697 Eh
Zero-point correction 0.115441 Eh
Thermal correction to Energy 0.123557 Eh
Thermal correction to Enthalpy 0.124501 Eh
Thermal correction to Gibbs Free Energy 0.082795 Eh
Sum of electronic and zero-point Energies -495.295862 Eh
Sum of electronic and thermal Energies -495.287746 Eh
Sum of electronic and thermal Enthalpies -495.286802 Eh
Sum of electronic and thermal Free Energies -495.328508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4153 2.5650 0.0085 2.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1099 -50.3497 -60.1910 1.1225 0.0250 -0.0069

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